CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106700 (7092)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey ZBYMFWFDRZVBGG-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 5.9278

PSA 131.79

MR 126.456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.55049

PM7_Total_Energy_ev -5223.47851

PM7_Electronic_Energy_ev -45091.5311

PM7_Dipole_Debye 3.12179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -2.079

PM7_COSMO_Area_square_ang 435.04

PM7_COSMO_Volue_cubic_ang 509.55

PM7_Electron_Affinity_ev 2.079

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 6.32

PM7_Global_Hardness_ev 3.16

PM7_Global_Softness_ev 0.31645569620253167

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.79

PM7_Electrophilicity_ev 4.3428988924050635

OPENEYE_Name 9-[4-(ethylsulfonylamino)-2-methoxy-anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)CC

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)N)NS(=O)(=O)CC

InChI 1/C23H22N4O4S/c1-3-32(29,30)27-14-11-12-19(20(13-14)31-2)26-21-15-7-4-5-10-18(15)25-22-16(21)8-6-9-17(22)23(24)28/h4-13,27H,3H2,1-2H3,(H2,24,28)(H,25,26)/f/h26H,24H2

InChI_3D 1S/C23H22N4O4S/c1-3-32(29,30)27-14-11-12-19(20(13-14)31-2)26-21-15-7-4-5-10-18(15)25-22-16(21)8-6-9-17(22)23(24)28/h4-13,27H,3H2,1-2H3,(H2,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,17,19,18,15,20,25,24,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s21;s14d15;s20;s17s18;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s25;s25;s26;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;4.3412,-2.5068,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5985,1.5067,0;-2.1847,4.2321,0;3.4746,-3.0059,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0309,1.7579,0;-2.6159,3.979,0;

Duplicates CHEMBL106700;CHEMBL3229107_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106700.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106700.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106700.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	ZBYMFWFDRZVBGG-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	5.9278
PSA	131.79
MR	126.456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.55049
PM7_Total_Energy_ev	-5223.47851
PM7_Electronic_Energy_ev	-45091.5311
PM7_Dipole_Debye	3.12179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-2.079
PM7_COSMO_Area_square_ang	435.04
PM7_COSMO_Volue_cubic_ang	509.55
PM7_Electron_Affinity_ev	2.079
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	6.32
PM7_Global_Hardness_ev	3.16
PM7_Global_Softness_ev	0.31645569620253167
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.79
PM7_Electrophilicity_ev	4.3428988924050635
OPENEYE_Name	9-[4-(ethylsulfonylamino)-2-methoxy-anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)N)NS(=O)(=O)CC
InChI	1/C23H22N4O4S/c1-3-32(29,30)27-14-11-12-19(20(13-14)31-2)26-21-15-7-4-5-10-18(15)25-22-16(21)8-6-9-17(22)23(24)28/h4-13,27H,3H2,1-2H3,(H2,24,28)(H,25,26)/f/h26H,24H2
InChI_3D	1S/C23H22N4O4S/c1-3-32(29,30)27-14-11-12-19(20(13-14)31-2)26-21-15-7-4-5-10-18(15)25-22-16(21)8-6-9-17(22)23(24)28/h4-13,27H,3H2,1-2H3,(H2,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,17,19,18,15,20,25,24,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s21;s14d15;s20;s17s18;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s25;s25;s26;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;4.3412,-2.5068,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5985,1.5067,0;-2.1847,4.2321,0;3.4746,-3.0059,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0309,1.7579,0;-2.6159,3.979,0;
Duplicates	CHEMBL106700;CHEMBL3229107_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106700.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106700.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106700.sdf